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CHEBI:213873 - Diapolycopenedioic acid xylosyl ester B
| Formula | C50H72O9 |
| Net Charge | 0 |
| Average Mass | 817.117 |
| Monoisotopic Mass | 816.51763 |
| SMILES | CCC(C)CCCCCCCCCCC(=O)OC1[C@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)OC[C@@H](O)[C@H]1O |
| InChI | InChI=1S/C50H72O9/c1-9-37(2)24-16-14-12-10-11-13-15-17-35-45(52)58-47-46(53)44(51)36-57-50(47)59-49(56)43(8)34-23-32-41(6)30-21-28-39(4)26-19-18-25-38(3)27-20-29-40(5)31-22-33-42(7)48(54)55/h18-23,25-34,37,44,46-47,50-51,53H,9-17,24,35-36H2,1-8H3,(H,54,55)/b19-18+,27-20+,28-21+,31-22+,32-23+,38-25+,39-26+,40-29+,41-30+,42-33+,43-34+/t37?,44-,46-,47?,50+/m1/s1 |
| InChIKey | ZBOMTHMFCQJEHX-LDKDXUOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Rubritalea squalenifaciens (ncbitaxon:407226) | - | PubMed (18503197) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Diapolycopenedioic acid xylosyl ester B (CHEBI:213873) is a triterpenoid (CHEBI:36615) |
| IUPAC Name |
|---|
| (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-[(2S,4R,5R)-4,5-dihydroxy-3-(12-methyltetradecanoyloxy)oxan-2-yl]oxy-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid |
| Manual Xrefs | Databases |
|---|---|
| 78438049 | ChemSpider |